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fix_wall_region_ees.h
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Sat, Sep 7, 08:51
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rLAMMPS lammps
fix_wall_region_ees.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle
(
wall
/
region
/
ees
,
FixWallRegionEES
)
#else
#ifndef LMP_FIX_WALL_REGION_EES_H
#define LMP_FIX_WALL_REGION_EES_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixWallRegionEES
:
public
Fix
{
public:
FixWallRegionEES
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixWallRegionEES
();
int
setmask
();
void
init
();
void
setup
(
int
);
void
min_setup
(
int
);
void
post_force
(
int
);
void
post_force_respa
(
int
,
int
,
int
);
void
min_post_force
(
int
);
double
compute_scalar
();
double
compute_vector
(
int
);
private:
class
AtomVecEllipsoid
*
avec
;
int
iregion
;
double
epsilon
,
sigma
,
cutoff
;
int
eflag
;
double
ewall
[
4
],
ewall_all
[
4
];
int
nlevels_respa
;
char
*
idregion
;
double
coeff1
,
coeff2
,
coeff3
,
coeff4
,
offset
;
double
coeff5
,
coeff6
;
double
eng
,
fwall
;
double
torque
[
3
];
void
ees
(
int
,
int
);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Region ID for fix wall/region/ees does not exist
Self-explanatory.
E: Fix wall/region/ees cutoff <= 0.0
Self-explanatory.
E: Fix wall/region/ees colloid requires atom style sphere
Self-explanatory.
E: Fix wall/region/ees colloid requires extended particles
One of the particles has radius 0.0.
E: Particle on or inside surface of region used in fix wall/region
Particles must be "exterior" to the region surface in order for
energy/force to be calculated.
*/
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